(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one

C26H30ClFN4O3Si — CID 23786650

IUPAC(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(c1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H30ClFN4O3Si/c1-17-24(36(2,3)28)23(11-13-31-16-19(12-14-33)29-30-31)35-26(17)21-15-18(27)9-10-22(21)32(25(26)34)20-7-5-4-6-8-20/h4-10,15-17,23-24,33H,11-14H2,1-3H3/t17-,23+,24-,26+/m0/s1
InChIKeyPIAHMORRHYPLCC-UNNDNGOYSA-N
MW529.09 g/mol
LogP5.01
Rot. Bonds7

About (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23786650) has the molecular formula C26H30ClFN4O3Si and a molecular weight of 529.09 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

Compound Name(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
PubChem CID23786650
Molecular FormulaC26H30ClFN4O3Si
Molecular Weight529.09 g/mol
Exact Mass528.18
IUPAC Name(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(c1ccccc1)c1ccc(Cl)cc12
InChIInChI=1S/C26H30ClFN4O3Si/c1-17-24(36(2,3)28)23(11-13-31-16-19(12-14-33)29-30-31)35-26(17)21-15-18(27)9-10-22(21)32(25(26)34)20-7-5-4-6-8-20/h4-10,15-17,23-24,33H,11-14H2,1-3H3/t17-,23+,24-,26+/m0/s1
InChIKeyPIAHMORRHYPLCC-UNNDNGOYSA-N
XLogP5.01
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.09
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The IUPAC name of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one (CID 23786650) is (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one.
What is the SMILES notation for (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The canonical SMILES for (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(CCO)nn2)O[C@]12C(=O)N(c1ccccc1)c1ccc(Cl)cc12.
What is the InChIKey of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
The InChIKey is PIAHMORRHYPLCC-UNNDNGOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O3Si/c1-17-24(36(2,3)28)23(11-13-31-16-19(12-14-33)29-30-31)35-26(17)21-15-18(27)9-10-22(21)32(25(26)34)20-7-5-4-6-8-20/h4-10,15-17,23-24,33H,11-14H2,1-3H3/t17-,23+,24-,26+/m0/s1.
What are the key properties of (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one?
(3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 529.09 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'R,4'S,5'R)-5-chloro-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23786650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).